Articulo
Partial Order Ranking for the aqueous toxicity of aromatic mixtures
Registro en:
issn:0259-9791
issn:1572-8897
Autor
Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
Institución
Resumen
We apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas